Compound Detail

CHEMBL4785202

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CC(=O)Nc1ccc(S(=O)(=O)N2C/C(=C\c3cccc(F)c3)C(=O)/C(=C/c3cccc(F)c3)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4785202
Phase	Preclinical
Structure Type	MOL
InChI Key	RONTZYTZNXMHSJ-ADYPVIEZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.6

MW (Da)

4.66

ALogP

HBA

HBD

83.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	4.99	4.99	10300.0	1
HepG2 CHEMBL395	IC50	4.96	4.96	11100.0	1
Unchecked CHEMBL612545	IC50	4.77	4.77	17000.0	1
L02 CHEMBL4296457	IC50	4.76	4.76	17500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	10300.0	nM	4.99	Cytotoxicity against human SMMC-7721 cells assessed as reduction in cell viabili...	32371335
HepG2	IC50	=	11100.0	nM	4.96	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	32371335
Unchecked	IC50	=	17000.0	nM	4.77	Cytotoxicity against human HHL-5 cells assessed as reduction in cell viability i...	32371335
L02	IC50	=	17500.0	nM	4.76	Cytotoxicity against human L02 cells assessed as reduction in cell viability inc...	32371335

PubMed	DOI	Target Context	# Activities
32371335	10.1016/j.ejmech.2020.112366	HepG2	1
32371335	10.1016/j.ejmech.2020.112366	SMMC-7721	1
32371335	10.1016/j.ejmech.2020.112366	Unchecked	1
32371335	10.1016/j.ejmech.2020.112366	L02	1
32371335	10.1016/j.ejmech.2020.112366	RAW264.7	1

Data from ChEMBL 36 via Core Engine